Structure Database (LMSD)

Common Name
13-HDHEA
Systematic Name
N-(13-hydroxy-4Z,7Z,10Z,14E,16Z,19Z-docosahexaenoyl)-ethanolamine
Synonyms
LM ID
LMFA08040072
Formula
C24H37NO3
Exact Mass
Calculate m/z
387.277344
Sum Composition
NAE 22:6;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl ethanolamines (endocannabinoids) [FA0804]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Novel COX-2 products of n-3 polyunsaturated fatty acid-ethanolamine-conjugates identified in RAW264.7 macrophages.,
J Lipid Res, 2019
Pubmed ID: 31455615
Mus musculus (#10090)
Mammalia (#40674)
Novel COX-2 products of n-3 polyunsaturated fatty acid-ethanolamine-conjugates identified in RAW264.7 macrophages.,
J Lipid Res, 2019
Pubmed ID: 31455615

String Representations

InChiKey (Click to copy)
KMOQJEAIQUDRIK-SKSHMZPZSA-N
InChi (Click to copy)
InChI=1S/C24H37NO3/c1-2-3-4-5-9-12-15-18-23(27)19-16-13-10-7-6-8-11-14-17-20-24(28)25-21-22-26/h3-4,6-7,9,11-16,18,23,26-27H,2,5,8,10,17,19-22H2,1H3,(H,25,28)/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CC)(=O)NCCO

Other Databases

PubChem CID
171118780

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 442.65
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.40
Molar Refractivity 120.43

Admin

Created at
18th Oct 2021
Updated at
18th Oct 2021